(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid

C9H14O2 — CID 154666909

IUPAC(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
SMILESC/C=C(/C(=O)O)C(C)=C(C)C
InChIInChI=1S/C9H14O2/c1-5-8(9(10)11)7(4)6(2)3/h5H,1-4H3,(H,10,11)/b8-5+
InChIKeyATNCWLMIGZEVHX-VMPITWQZSA-N
MW154.21 g/mol
LogP2.37
Rot. Bonds2

About (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid

(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid (PubChem CID 154666909) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid.

Molecular Properties

Compound Name(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
PubChem CID154666909
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
SMILESC/C=C(/C(=O)O)C(C)=C(C)C
InChIInChI=1S/C9H14O2/c1-5-8(9(10)11)7(4)6(2)3/h5H,1-4H3,(H,10,11)/b8-5+
InChIKeyATNCWLMIGZEVHX-VMPITWQZSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-ethylidenepropanedioic acid
CID 15930801
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
carbonic acid;2,3-dimethylbut-2-enoic acid
CID 175072330
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
CID 59888264
(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid
CID 142310927
2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium
CID 87234043
2-but-2-enylidenepropanedioic acid
CID 54310127
(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid
CID 141155384
acetic acid;2-methylbut-2-ene
CID 155128325
2-methylbut-2-enoic acid;yttrium
CID 76824008

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid?
The IUPAC name of (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid (CID 154666909) is (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid.
What is the SMILES notation for (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid?
The canonical SMILES for (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid is C/C=C(/C(=O)O)C(C)=C(C)C.
What is the InChIKey of (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid?
The InChIKey is ATNCWLMIGZEVHX-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-8(9(10)11)7(4)6(2)3/h5H,1-4H3,(H,10,11)/b8-5+.
What are the key properties of (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid?
(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid is sourced from PubChem (CID 154666909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).